
    This dataset probes chemical reactions of methyl halides with halide anions, i.e. X- + CH3Y -> CH3X +  Y-, and
    contains structures for all possible combinations of X,Y = F, Cl, Br, I. The conformations are generated by
    running MD simulations at a temperature of 5000K with a time step of 0.1 fs using Atomic Simulation Environment
    (ASE). The forces are derived using semi-empirical method PM7 and the structures are saved every 10 steps, and
    for each of them, energy and forces are calculated at the DSD-BLYP-D3(BJ)/def2-TZVP level of theory. The dataset
    contains 452,709 structures along with the energy, force and dipole moments.

    

:
        https://doi.org/10.1021/acs.jctc.9b00181

        https://zenodo.org/records/2605341
    